MMsINC Database Search


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MMsINC code: MMs02267529

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])C(C)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C16H15N3O2/c1-12(16(20)21)14-11-17-19(13-7-3-2-4-8-13)15(14)18-9-5-6-10-18/h2-12H,1H3,(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5888 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -2.50423	SlogP: 1.5164	Reactive groups: 0

Topological Properties
Globularity: 0.109373	Sterimol/B1: 2.49498	Sterimol/B2: 3.52734	Sterimol/B3: 5.15661
Sterimol/B4: 6.96272	Sterimol/L: 13.807

Surface and Volume Properties
Accessible surface: 494.903	Positive charged surface: 259.046	Negative charged surface: 235.857	Volume: 271.375
Hydrophobic surface: 366.597	Hydrophilic surface: 128.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02267528
NCID-ZINC01618892